ceriottm / iam-notebooksLinks
Jupyter notebooks for the lectures of the Introduction to Atomistic Modeling
☆28Updated 2 months ago
Alternatives and similar repositories for iam-notebooks
Users that are interested in iam-notebooks are comparing it to the libraries listed below
Sorting:
- MBX is an energy and force calculator for data-driven many-body simulations.☆39Updated 9 months ago
- python workflow toolkit☆40Updated 4 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆38Updated 3 weeks ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆69Updated last week
- Collection of Tutorials on Machine Learning Interatomic Potentials☆19Updated 11 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆39Updated last week
- Particle-mesh based calculations of long-range interactions in PyTorch☆51Updated 2 weeks ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)☆70Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆95Updated 2 weeks ago
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- Tool for finding atomic environments in crystal structures☆21Updated last month
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated last month
- A scalable and versatile library to generate representations for atomic-scale learning☆81Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆78Updated last week
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆96Updated last week
- ☆80Updated this week
- ☆67Updated 2 years ago
- GRACE models and gracemaker (as implemented in TensorPotential package)☆58Updated 2 weeks ago
- add the influence of external field to REANN model☆24Updated 9 months ago
- ☆26Updated 2 years ago
- A Python library and command line interface for automated free energy calculations☆79Updated this week
- Active Learning for Machine Learning Potentials☆55Updated last year
- Jupyter notebook for an introduction to atomic-scale machine learning class☆12Updated last year
- “Ab initio thermodynamics of liquid and solid water” Bingqing Cheng, Edgar A. Engel, JÖrg Behler, Christoph Dellago and Michele Ceriotti…☆27Updated 5 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 2 years ago
- LAMMPS tutorials for both beginners and advanced users: the article☆24Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated last week
- Tight Binding Machine Learning Toolkit☆38Updated last week